[(3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-3-methylpiperazin-1-yl] N-[2-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]carbamate

C24H33N9O2S — CID 122443971

IUPAC[(3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-3-methylpiperazin-1-yl] N-[2-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]carbamate
SMILESCc1cc(CN2CCN(C)CC2)ccc1NC(=O)ON1CCN(c2nc(N)nc3scnc23)[C@@H](C)C1
InChIInChI=1S/C24H33N9O2S/c1-16-12-18(14-31-8-6-30(3)7-9-31)4-5-19(16)27-24(34)35-32-10-11-33(17(2)13-32)21-20-22(36-15-26-20)29-23(25)28-21/h4-5,12,15,17H,6-11,13-14H2,1-3H3,(H,27,34)(H2,25,28,29)/t17-/m0/s1
InChIKeyIPPLEVLQZUXQRH-KRWDZBQOSA-N
MW511.66 g/mol
LogP2.40
Rot. Bonds5

About [(3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-3-methylpiperazin-1-yl] N-[2-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]carbamate

[(3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-3-methylpiperazin-1-yl] N-[2-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]carbamate (PubChem CID 122443971) has the molecular formula C24H33N9O2S and a molecular weight of 511.66 g/mol. Its IUPAC name is [(3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-3-methylpiperazin-1-yl] N-[2-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]carbamate.

Molecular Properties

Compound Name[(3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-3-methylpiperazin-1-yl] N-[2-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]carbamate
PubChem CID122443971
Molecular FormulaC24H33N9O2S
Molecular Weight511.66 g/mol
Exact Mass511.25
IUPAC Name[(3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-3-methylpiperazin-1-yl] N-[2-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]carbamate
SMILESCc1cc(CN2CCN(C)CC2)ccc1NC(=O)ON1CCN(c2nc(N)nc3scnc23)[C@@H](C)C1
InChIInChI=1S/C24H33N9O2S/c1-16-12-18(14-31-8-6-30(3)7-9-31)4-5-19(16)27-24(34)35-32-10-11-33(17(2)13-32)21-20-22(36-15-26-20)29-23(25)28-21/h4-5,12,15,17H,6-11,13-14H2,1-3H3,(H,27,34)(H2,25,28,29)/t17-/m0/s1
InChIKeyIPPLEVLQZUXQRH-KRWDZBQOSA-N
XLogP2.40
TPSA115.98 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.66
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Related Compounds

[(3R)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-3-methylpiperazin-1-yl] N-(4-methoxy-2-methylphenyl)carbamate
CID 122444202
(3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-3-methyl-N-[2-methyl-4-(pyrrolidin-1-ylmethyl)phenyl]piperazine-1-carboxamide
CID 122443840
[(3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-3-methylpiperazin-1-yl] N-[2-methyl-4-(2-morpholin-4-ylethoxy)phenyl]carbamate
CID 122444116
[(3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-3-methylpiperazin-1-yl] N-(2-chloro-4-methoxyphenyl)carbamate
CID 122444063
[(3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-3-methylpiperazin-1-yl] N-[2,4-bis(trifluoromethyl)phenyl]carbamate
CID 122444276
(3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-3-methyl-N-[2-methyl-4-(oxetan-3-yloxy)phenyl]piperazine-1-carboxamide
CID 122444040
(3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-N-(2-chloro-4-methylphenyl)-3-methylpiperazine-1-carboxamide
CID 122443936
(3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-3-methyl-N-(3-methylphenyl)piperazine-1-carboxamide
CID 122443883
4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-N-[[4-(dimethylamino)phenyl]methyl]-3-methylpiperazine-1-carboxamide
CID 122443831
(3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-3-methyl-N-[6-methyl-2-(trifluoromethyl)-3-pyridinyl]piperazine-1-carboxamide
CID 122444077
[3-[[5-[[(3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-3-methylpiperazine-1-carbonyl]amino]-4-methyl-2-pyridinyl]oxy]azetidin-1-yl] tert-butyl carbonate
CID 122444013
(3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-3-methyl-N-pyrimidin-2-ylpiperazine-1-carboxamide
CID 71573359

Frequently Asked Questions

What is the IUPAC name of [(3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-3-methylpiperazin-1-yl] N-[2-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]carbamate?
The IUPAC name of [(3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-3-methylpiperazin-1-yl] N-[2-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]carbamate (CID 122443971) is [(3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-3-methylpiperazin-1-yl] N-[2-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]carbamate.
What is the SMILES notation for [(3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-3-methylpiperazin-1-yl] N-[2-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]carbamate?
The canonical SMILES for [(3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-3-methylpiperazin-1-yl] N-[2-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]carbamate is Cc1cc(CN2CCN(C)CC2)ccc1NC(=O)ON1CCN(c2nc(N)nc3scnc23)[C@@H](C)C1.
What is the InChIKey of [(3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-3-methylpiperazin-1-yl] N-[2-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]carbamate?
The InChIKey is IPPLEVLQZUXQRH-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H33N9O2S/c1-16-12-18(14-31-8-6-30(3)7-9-31)4-5-19(16)27-24(34)35-32-10-11-33(17(2)13-32)21-20-22(36-15-26-20)29-23(25)28-21/h4-5,12,15,17H,6-11,13-14H2,1-3H3,(H,27,34)(H2,25,28,29)/t17-/m0/s1.
What are the key properties of [(3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-3-methylpiperazin-1-yl] N-[2-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]carbamate?
[(3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-3-methylpiperazin-1-yl] N-[2-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]carbamate has a molecular weight of 511.66 g/mol, XLogP of 2.40, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-3-methylpiperazin-1-yl] N-[2-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]carbamate is sourced from PubChem (CID 122443971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).