(4-amino-2-butoxy-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methanol

C24H34N6O2 — CID 137472287

IUPAC(4-amino-2-butoxy-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methanol
SMILESCCCCOc1nc(N)c2[nH]cc(C(O)c3ccc(CN4CCCN(C)CC4)cc3)c2n1
InChIInChI=1S/C24H34N6O2/c1-3-4-14-32-24-27-20-19(15-26-21(20)23(25)28-24)22(31)18-8-6-17(7-9-18)16-30-11-5-10-29(2)12-13-30/h6-9,15,22,26,31H,3-5,10-14,16H2,1-2H3,(H2,25,27,28)
InChIKeyWIYSYHDBBFGHMH-UHFFFAOYSA-N
MW438.58 g/mol
LogP2.94
Rot. Bonds8

About (4-amino-2-butoxy-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methanol

(4-amino-2-butoxy-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methanol (PubChem CID 137472287) has the molecular formula C24H34N6O2 and a molecular weight of 438.58 g/mol. Its IUPAC name is (4-amino-2-butoxy-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methanol.

Molecular Properties

Compound Name(4-amino-2-butoxy-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methanol
PubChem CID137472287
Molecular FormulaC24H34N6O2
Molecular Weight438.58 g/mol
Exact Mass438.27
IUPAC Name(4-amino-2-butoxy-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methanol
SMILESCCCCOc1nc(N)c2[nH]cc(C(O)c3ccc(CN4CCCN(C)CC4)cc3)c2n1
InChIInChI=1S/C24H34N6O2/c1-3-4-14-32-24-27-20-19(15-26-21(20)23(25)28-24)22(31)18-8-6-17(7-9-18)16-30-11-5-10-29(2)12-13-30/h6-9,15,22,26,31H,3-5,10-14,16H2,1-2H3,(H2,25,27,28)
InChIKeyWIYSYHDBBFGHMH-UHFFFAOYSA-N
XLogP2.94
TPSA103.53 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.58
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(4-amino-2-methoxy-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-[4-(pyrrolidin-1-ylmethyl)phenyl]methanol
CID 155019898
(4-amino-2-butoxy-5H-cyclopenta[d]pyrimidin-7-yl)-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methanol
CID 157064204
2-butoxy-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine;formic acid
CID 130194496
4-amino-2-butoxy-7-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-5H-pyrrolo[3,2-d]pyrimidine-6-carbonitrile;hydrochloride
CID 130447070
2-butoxy-7-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-amine
CID 118900052
6-amino-2-butoxy-9-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one
CID 25073642
2-butoxy-8-[1-[4-(pyrrolidin-1-ylmethyl)phenyl]ethyl]-6,7-dihydro-5H-pteridin-4-amine
CID 126581989
8-amino-6-butoxy-3-[(1R)-1-[4-(pyrrolidin-1-ylmethyl)phenyl]ethyl]-1,4-dihydropyrimido[5,4-d]pyrimidin-2-one
CID 167226318
4-amino-2-butoxy-9-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one;1-methylpyrrolidine;pentane
CID 144997159
(4-amino-2-butoxy-5H-cyclopenta[d]pyrimidin-7-yl)-[4-[(3-fluoropyrrolidin-1-yl)methyl]phenyl]methanol
CID 159665855
4-amino-2-butoxy-8-[[3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]-5,7-dihydropteridin-6-one
CID 90736981
4-amino-2-butoxy-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrrolo[2,3-d]pyrimidine-6-carbaldehyde
CID 146187717

Frequently Asked Questions

What is the IUPAC name of (4-amino-2-butoxy-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methanol?
The IUPAC name of (4-amino-2-butoxy-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methanol (CID 137472287) is (4-amino-2-butoxy-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methanol.
What is the SMILES notation for (4-amino-2-butoxy-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methanol?
The canonical SMILES for (4-amino-2-butoxy-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methanol is CCCCOc1nc(N)c2[nH]cc(C(O)c3ccc(CN4CCCN(C)CC4)cc3)c2n1.
What is the InChIKey of (4-amino-2-butoxy-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methanol?
The InChIKey is WIYSYHDBBFGHMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N6O2/c1-3-4-14-32-24-27-20-19(15-26-21(20)23(25)28-24)22(31)18-8-6-17(7-9-18)16-30-11-5-10-29(2)12-13-30/h6-9,15,22,26,31H,3-5,10-14,16H2,1-2H3,(H2,25,27,28).
What are the key properties of (4-amino-2-butoxy-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methanol?
(4-amino-2-butoxy-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methanol has a molecular weight of 438.58 g/mol, XLogP of 2.94, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-2-butoxy-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methanol is sourced from PubChem (CID 137472287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).