(2S)-2-(methylamino)-N-[5-[2-[(3-methyl-1,2-thiazol-5-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]propanamide

C20H29N7OS — CID 90052504

IUPAC(2S)-2-(methylamino)-N-[5-[2-[(3-methyl-1,2-thiazol-5-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]propanamide
SMILESCCCNc1nc(Nc2cc(C)ns2)ncc1C#CCCCNC(=O)[C@H](C)NC
InChIInChI=1S/C20H29N7OS/c1-5-10-22-18-16(9-7-6-8-11-23-19(28)15(3)21-4)13-24-20(26-18)25-17-12-14(2)27-29-17/h12-13,15,21H,5-6,8,10-11H2,1-4H3,(H,23,28)(H2,22,24,25,26)/t15-/m0/s1
InChIKeyJBZWBYZXSYGKSJ-HNNXBMFYSA-N
MW415.57 g/mol
LogP2.66
Rot. Bonds10

About (2S)-2-(methylamino)-N-[5-[2-[(3-methyl-1,2-thiazol-5-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]propanamide

(2S)-2-(methylamino)-N-[5-[2-[(3-methyl-1,2-thiazol-5-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]propanamide (PubChem CID 90052504) has the molecular formula C20H29N7OS and a molecular weight of 415.57 g/mol. Its IUPAC name is (2S)-2-(methylamino)-N-[5-[2-[(3-methyl-1,2-thiazol-5-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]propanamide.

Molecular Properties

Compound Name(2S)-2-(methylamino)-N-[5-[2-[(3-methyl-1,2-thiazol-5-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]propanamide
PubChem CID90052504
Molecular FormulaC20H29N7OS
Molecular Weight415.57 g/mol
Exact Mass415.22
IUPAC Name(2S)-2-(methylamino)-N-[5-[2-[(3-methyl-1,2-thiazol-5-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]propanamide
SMILESCCCNc1nc(Nc2cc(C)ns2)ncc1C#CCCCNC(=O)[C@H](C)NC
InChIInChI=1S/C20H29N7OS/c1-5-10-22-18-16(9-7-6-8-11-23-19(28)15(3)21-4)13-24-20(26-18)25-17-12-14(2)27-29-17/h12-13,15,21H,5-6,8,10-11H2,1-4H3,(H,23,28)(H2,22,24,25,26)/t15-/m0/s1
InChIKeyJBZWBYZXSYGKSJ-HNNXBMFYSA-N
XLogP2.66
TPSA103.86 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.57
LogP ≤ 52.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(methylamino)-N-[5-[2-[(3-methyl-1,2-thiazol-5-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]propanamide?
The IUPAC name of (2S)-2-(methylamino)-N-[5-[2-[(3-methyl-1,2-thiazol-5-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]propanamide (CID 90052504) is (2S)-2-(methylamino)-N-[5-[2-[(3-methyl-1,2-thiazol-5-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]propanamide.
What is the SMILES notation for (2S)-2-(methylamino)-N-[5-[2-[(3-methyl-1,2-thiazol-5-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]propanamide?
The canonical SMILES for (2S)-2-(methylamino)-N-[5-[2-[(3-methyl-1,2-thiazol-5-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]propanamide is CCCNc1nc(Nc2cc(C)ns2)ncc1C#CCCCNC(=O)[C@H](C)NC.
What is the InChIKey of (2S)-2-(methylamino)-N-[5-[2-[(3-methyl-1,2-thiazol-5-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]propanamide?
The InChIKey is JBZWBYZXSYGKSJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H29N7OS/c1-5-10-22-18-16(9-7-6-8-11-23-19(28)15(3)21-4)13-24-20(26-18)25-17-12-14(2)27-29-17/h12-13,15,21H,5-6,8,10-11H2,1-4H3,(H,23,28)(H2,22,24,25,26)/t15-/m0/s1.
What are the key properties of (2S)-2-(methylamino)-N-[5-[2-[(3-methyl-1,2-thiazol-5-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]propanamide?
(2S)-2-(methylamino)-N-[5-[2-[(3-methyl-1,2-thiazol-5-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]propanamide has a molecular weight of 415.57 g/mol, XLogP of 2.66, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(methylamino)-N-[5-[2-[(3-methyl-1,2-thiazol-5-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]propanamide is sourced from PubChem (CID 90052504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).