1-[1-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]pyrrolidin-3-yl]-3-methylurea

C21H27N9O2S — CID 155530224

IUPAC1-[1-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]pyrrolidin-3-yl]-3-methylurea
SMILESCNC(=O)NC1CCN(Cc2cc3nc(-c4cnc(N)nc4)nc(N4CCOCC4)c3s2)C1
InChIInChI=1S/C21H27N9O2S/c1-23-21(31)26-14-2-3-29(11-14)12-15-8-16-17(33-15)19(30-4-6-32-7-5-30)28-18(27-16)13-9-24-20(22)25-10-13/h8-10,14H,2-7,11-12H2,1H3,(H2,22,24,25)(H2,23,26,31)
InChIKeyPQRMDMJWWOSHRS-UHFFFAOYSA-N
MW469.58 g/mol
LogP1.07
Rot. Bonds5

About 1-[1-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]pyrrolidin-3-yl]-3-methylurea

1-[1-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]pyrrolidin-3-yl]-3-methylurea (PubChem CID 155530224) has the molecular formula C21H27N9O2S and a molecular weight of 469.58 g/mol. Its IUPAC name is 1-[1-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]pyrrolidin-3-yl]-3-methylurea.

Molecular Properties

Compound Name1-[1-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]pyrrolidin-3-yl]-3-methylurea
PubChem CID155530224
Molecular FormulaC21H27N9O2S
Molecular Weight469.58 g/mol
Exact Mass469.20
IUPAC Name1-[1-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]pyrrolidin-3-yl]-3-methylurea
SMILESCNC(=O)NC1CCN(Cc2cc3nc(-c4cnc(N)nc4)nc(N4CCOCC4)c3s2)C1
InChIInChI=1S/C21H27N9O2S/c1-23-21(31)26-14-2-3-29(11-14)12-15-8-16-17(33-15)19(30-4-6-32-7-5-30)28-18(27-16)13-9-24-20(22)25-10-13/h8-10,14H,2-7,11-12H2,1H3,(H2,22,24,25)(H2,23,26,31)
InChIKeyPQRMDMJWWOSHRS-UHFFFAOYSA-N
XLogP1.07
TPSA134.42 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.58
LogP ≤ 51.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]pyrrolidin-3-yl]-3-methylurea?
The IUPAC name of 1-[1-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]pyrrolidin-3-yl]-3-methylurea (CID 155530224) is 1-[1-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]pyrrolidin-3-yl]-3-methylurea.
What is the SMILES notation for 1-[1-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]pyrrolidin-3-yl]-3-methylurea?
The canonical SMILES for 1-[1-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]pyrrolidin-3-yl]-3-methylurea is CNC(=O)NC1CCN(Cc2cc3nc(-c4cnc(N)nc4)nc(N4CCOCC4)c3s2)C1.
What is the InChIKey of 1-[1-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]pyrrolidin-3-yl]-3-methylurea?
The InChIKey is PQRMDMJWWOSHRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N9O2S/c1-23-21(31)26-14-2-3-29(11-14)12-15-8-16-17(33-15)19(30-4-6-32-7-5-30)28-18(27-16)13-9-24-20(22)25-10-13/h8-10,14H,2-7,11-12H2,1H3,(H2,22,24,25)(H2,23,26,31).
What are the key properties of 1-[1-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]pyrrolidin-3-yl]-3-methylurea?
1-[1-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]pyrrolidin-3-yl]-3-methylurea has a molecular weight of 469.58 g/mol, XLogP of 1.07, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]pyrrolidin-3-yl]-3-methylurea is sourced from PubChem (CID 155530224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).